3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate

C23H23Cl2FN2O2 — CID 159494667

IUPAC3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c(Cl)c2)c(F)c1.Cc1ccc(N)cc1Cl
InChIInChI=1S/C16H15ClFNO2.C7H8ClN/c1-10-3-6-13(8-14(10)17)19-9-12-5-4-11(7-15(12)18)16(20)21-2;1-5-2-3-6(9)4-7(5)8/h3-8,19H,9H2,1-2H3;2-4H,9H2,1H3
InChIKeyLYQCAHNJJNVOSQ-UHFFFAOYSA-N
MW449.35 g/mol
LogP6.42
Rot. Bonds4

About 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate

3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate (PubChem CID 159494667) has the molecular formula C23H23Cl2FN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate.

Molecular Properties

Compound Name3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
PubChem CID159494667
Molecular FormulaC23H23Cl2FN2O2
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(CNc2ccc(C)c(Cl)c2)c(F)c1.Cc1ccc(N)cc1Cl
InChIInChI=1S/C16H15ClFNO2.C7H8ClN/c1-10-3-6-13(8-14(10)17)19-9-12-5-4-11(7-15(12)18)16(20)21-2;1-5-2-3-6(9)4-7(5)8/h3-8,19H,9H2,1-2H3;2-4H,9H2,1H3
InChIKeyLYQCAHNJJNVOSQ-UHFFFAOYSA-N
XLogP6.42
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
4-[(4-chloro-3-methoxyanilino)methyl]-3-fluorobenzamide
CID 107621511
methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 43672668
3-fluoro-4-[(4-fluoro-3-methylanilino)methyl]benzamide
CID 62810109
4-[(3-bromo-4-methylanilino)methyl]-3-fluorobenzamide
CID 63333639
methyl 3-[(3-chloro-4-methylphenyl)sulfamoyl]-4-methylbenzoate
CID 35506738
methyl 3-bromo-4-[(3-bromo-4-fluoroanilino)methyl]benzoate
CID 102766844
methyl 4-[(2,4,5-trifluorophenyl)methylamino]benzoate
CID 103952845
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
3-chloro-N-[(4-chloro-2-methylphenyl)methyl]-4-methylaniline
CID 114075337

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate?
The IUPAC name of 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate (CID 159494667) is 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate.
What is the SMILES notation for 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate?
The canonical SMILES for 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate is COC(=O)c1ccc(CNc2ccc(C)c(Cl)c2)c(F)c1.Cc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate?
The InChIKey is LYQCAHNJJNVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2.C7H8ClN/c1-10-3-6-13(8-14(10)17)19-9-12-5-4-11(7-15(12)18)16(20)21-2;1-5-2-3-6(9)4-7(5)8/h3-8,19H,9H2,1-2H3;2-4H,9H2,1H3.
What are the key properties of 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate?
3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate has a molecular weight of 449.35 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methylaniline;methyl 4-[(3-chloro-4-methylanilino)methyl]-3-fluorobenzoate is sourced from PubChem (CID 159494667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).